Ab initio investigation on adhesion of aluminum atom to dimer-pyrrole

Authors

Al Rey C. Villagracia, De La Salle University, Manila
Allan Padama, De La Salle University, Manila
Romeric F. Pobre, De La Salle University, Manila
Enrique Manzano, De La Salle University, Manila
Ma. Carla Manzano, De La Salle University, Manila
Reuben Quiroga, De La Salle University, Manila

College

College of Science

Department/Unit

Physics

Document Type

Article

Publication Date

2009

Abstract

We calculated ground-state binding energies of geometrically optimized dimer-pyrrole (di-Py), Aluminum (Al) atom, and Dimer Pyrrole - Aluminum at different distance and angles using PCGAMESS to determine the highest binding energy. Finding the said position is the initial step in studying the adsorption of dimer-pyrrole on Al surface that could provide a way on how to calculate the activation energy for each configuration. These activation energies are vital information in characterizing the electronic properties of conductive polymer- metal interfaces. The data shows that among the chosen orientation, 3.6 Å - 30 degrees above the perpendicular line to the Nitrogen of the di-Py molecule plane. HOMO and LUMO diagrams, and ESP mapped on electron density of di-Py molecule were also computed.

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Recommended Citation

Villagracia, A. C., Padama, A., Pobre, R. F., Manzano, E., Manzano, M., & Quiroga, R. (2009). Ab initio investigation on adhesion of aluminum atom to dimer-pyrrole. Retrieved from https://animorepository.dlsu.edu.ph/faculty_research/12308

Disciplines

Atomic, Molecular and Optical Physics | Biological and Chemical Physics | Physical Sciences and Mathematics | Physics

Keywords

Adhesion; Density functionals; Pyrroles

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